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  • 2-[5-[(E)-[(5S)-5-(4-bromophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight592.4372 [g/mol]
    Molecular FormulaC28H20BrN2O6S-
    H-Bond Donor0
    H-Bond Acceptor7
    Rotatable Bond Count6
    Exact Mass591.022545
    MonoIsotopic Mass591.022545
    Topological Polar Surface Area112
    Heavy Atom Count38
    Formal Charge-1
    Complexity1060
    Isotope Atom Count0
    Defined Atom StereoCenter Count1
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count1
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: 2-[5-[(E)-[(5S)-5-(4-bromophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,
    3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
    Canonical SMILES: CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)Br)C(=O)C(=CC4=CC=C(O4)C5=CC=CC=C5C(=
    O)[O-])S2)C
    Isomeric SMILES: CCOC(=O)C1=C(N=C2N([C@H]1C3=CC=C(C=C3)Br)C(=O)/C(=C\C4=CC=C(O4)C5=CC=CC=
    C5C(=O)[O-])/S2)C
    InChI: InChI=1/C28H21BrN2O6S/c1-3-36-27(35)23-15(2)30-28-31(24(23)16-8-10-17
    (29)11-9-16)25(32)22(38-28)14-18-12-13-21(37-18)19-6-4-5-7-20(19)26(33)
    34/h4-14,24H,3H2,1-2H3,(H,33,34)/p-1/b22-14+/fC28H20BrN2O6S/q-1

    ChemDrug版权识别码:831601702142384374655
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